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BDBM50065395

E3L045207
Internal ID: BDB045207
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045207/BDB045207.sdf
Basic Properties
Compound ID
E3L045207
Internal ID
BDB045207
Molecular formula
C25H29ClN4O2
Molecular weight
452.986000
Exact mass
452.197904
XLogP
4.5319
TPSA
76.5000
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
NKKZPHNBIDCYOD-BIAFCPFJSA-N
SMILES
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(=N)N1
Aliases
BDBM50065395 (preferred) (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (source_name) BDBM50065395 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50065395 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065395 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID71738790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045207/BDB045207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045207/BDB045207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045207/BDB045207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045207/BDB045207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045207/BDB045207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065395 Ki 2 nM Very high DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1